CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178297_s0_p0 (94430)

Formula C₃₆H₇₀NO₈P

MW 675.92

InChIKey OKGJZBWVHVRTLI-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.83

logP 10.5825

PSA 144.19

MR 191.965

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.40504

PM7_Total_Energy_ev -8096.91961

PM7_Electronic_Energy_ev -97154.6942

PM7_Dipole_Debye 3.5016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 708.87

PM7_COSMO_Volue_cubic_ang 968.88

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 2.9452504364429895

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s41;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;-14.1603,15.7942,0;-.5,.866,0;-1.5,-.866,0;-4.634,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;-13.2942,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-5.5,10.7942,0;-3,5.1962,0;-6.5,-.866,0;-12.4282,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-6.366,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;-11.5622,14.2942,0;-2,3.4641,0;-4.5,-.866,0;-7.232,11.7942,0;-10.6962,13.7942,0;-8.0981,12.2942,0;-9.8301,13.2942,0;-8.9641,12.7942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-2.9019,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-13.9103,16.2272,0;-14.4103,15.3612,0;-14.5933,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.384,10.7272,0;-4.884,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-13.5442,14.8612,0;-13.0442,15.7272,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-5.25,11.2272,0;-5.75,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-12.6782,14.3612,0;-12.1782,15.2272,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-6.116,11.7272,0;-6.616,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-11.8122,13.8612,0;-11.3122,14.7272,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.982,12.2272,0;-7.482,11.3612,0;-10.9462,13.3612,0;-10.4462,14.2272,0;-7.8481,12.7272,0;-8.3481,11.8612,0;-10.0801,12.8612,0;-9.5801,13.7272,0;-8.7141,13.2272,0;-9.2141,12.3612,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;

Duplicates ChEBI178297_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.sdf

Formula	C₃₆H₇₀NO₈P
MW	675.92
InChIKey	OKGJZBWVHVRTLI-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.83
logP	10.5825
PSA	144.19
MR	191.965
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.40504
PM7_Total_Energy_ev	-8096.91961
PM7_Electronic_Energy_ev	-97154.6942
PM7_Dipole_Debye	3.5016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	708.87
PM7_COSMO_Volue_cubic_ang	968.88
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	2.9452504364429895
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33,37H2,1-2H3,(H,40,41)/b17-16-/t34-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,40,41,42,44,45,43,46/E:(40,41)/F:5,6,11,12,17,18,23,24,26,28,20,30,14,31,8,2,1,7,13,29,19,27,25,21,22,15,16,9,10,32,33,34,35,36,3,4,37,38,39,41,40,42,44,45,43,46/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29s30;;s32;;;s34s35;s32;d3;d4;;;s3s34;s4s36;s33;s35;d40s41s44s45;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s41;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-8.5,-.866,0;-14.1603,15.7942,0;-.5,.866,0;-1.5,-.866,0;-4.634,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;-13.2942,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-5.5,10.7942,0;-3,5.1962,0;-6.5,-.866,0;-12.4282,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-6.366,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;-11.5622,14.2942,0;-2,3.4641,0;-4.5,-.866,0;-7.232,11.7942,0;-10.6962,13.7942,0;-8.0981,12.2942,0;-9.8301,13.2942,0;-8.9641,12.7942,0;-6.5981,3.6962,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-6.0981,2.8301,0;-2.9019,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-13.9103,16.2272,0;-14.4103,15.3612,0;-14.5933,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.384,10.7272,0;-4.884,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-13.5442,14.8612,0;-13.0442,15.7272,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-5.25,11.2272,0;-5.75,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-12.6782,14.3612,0;-12.1782,15.2272,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-6.116,11.7272,0;-6.616,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-11.8122,13.8612,0;-11.3122,14.7272,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.982,12.2272,0;-7.482,11.3612,0;-10.9462,13.3612,0;-10.4462,14.2272,0;-7.8481,12.7272,0;-8.3481,11.8612,0;-10.0801,12.8612,0;-9.5801,13.7272,0;-8.7141,13.2272,0;-9.2141,12.3612,0;-7.0311,3.4462,0;-6.1651,3.9462,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-6.3481,2.3971,0;-5.5981,2.8301,0;-9.0981,7.1603,0;
Duplicates	ChEBI178297_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178297_s0_p0.sdf